N-cyclohexyl-2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide

C25H28N6O — CID 95060288

IUPACN-cyclohexyl-2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide
SMILESCc1ccc(C2=C[C@@H](c3ccccc3)n3nnnc3N2CC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C25H28N6O/c1-18-12-14-20(15-13-18)22-16-23(19-8-4-2-5-9-19)31-25(27-28-29-31)30(22)17-24(32)26-21-10-6-3-7-11-21/h2,4-5,8-9,12-16,21,23H,3,6-7,10-11,17H2,1H3,(H,26,32)/t23-/m0/s1
InChIKeySEBHCXGSXHTRFW-QHCPKHFHSA-N
MW428.54 g/mol
LogP3.88
Rot. Bonds5

About N-cyclohexyl-2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide

N-cyclohexyl-2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide (PubChem CID 95060288) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is N-cyclohexyl-2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide
PubChem CID95060288
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC NameN-cyclohexyl-2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide
SMILESCc1ccc(C2=C[C@@H](c3ccccc3)n3nnnc3N2CC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C25H28N6O/c1-18-12-14-20(15-13-18)22-16-23(19-8-4-2-5-9-19)31-25(27-28-29-31)30(22)17-24(32)26-21-10-6-3-7-11-21/h2,4-5,8-9,12-16,21,23H,3,6-7,10-11,17H2,1H3,(H,26,32)/t23-/m0/s1
InChIKeySEBHCXGSXHTRFW-QHCPKHFHSA-N
XLogP3.88
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide?
The IUPAC name of N-cyclohexyl-2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide (CID 95060288) is N-cyclohexyl-2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide is Cc1ccc(C2=C[C@@H](c3ccccc3)n3nnnc3N2CC(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide?
The InChIKey is SEBHCXGSXHTRFW-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28N6O/c1-18-12-14-20(15-13-18)22-16-23(19-8-4-2-5-9-19)31-25(27-28-29-31)30(22)17-24(32)26-21-10-6-3-7-11-21/h2,4-5,8-9,12-16,21,23H,3,6-7,10-11,17H2,1H3,(H,26,32)/t23-/m0/s1.
What are the key properties of N-cyclohexyl-2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide?
N-cyclohexyl-2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide has a molecular weight of 428.54 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 95060288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).